C96H107F12N17O21S5 — CID 165029951
1-[3-cyclopropyl-4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-3-methyl-6-propan-2-ylphenyl]urea;1-[3,4-difluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethoxy)phenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethyl)phenyl]-3-methylsulfonylurea (PubChem CID 165029951) has the molecular formula C96H107F12N17O21S5 and a molecular weight of 2223.32 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-3-methyl-6-propan-2-ylphenyl]urea;1-[3,4-difluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethoxy)phenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethyl)phenyl]-3-methylsulfonylurea.
| Compound Name | 1-[3-cyclopropyl-4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-3-methyl-6-propan-2-ylphenyl]urea;1-[3,4-difluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethoxy)phenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethyl)phenyl]-3-methylsulfonylurea |
|---|---|
| PubChem CID | 165029951 |
| Molecular Formula | C96H107F12N17O21S5 |
| Molecular Weight | 2223.32 g/mol |
| Exact Mass | 2221.62 |
| IUPAC Name | 1-[3-cyclopropyl-4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-3-methyl-6-propan-2-ylphenyl]urea;1-[3,4-difluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethoxy)phenyl]-3-methylsulfonylurea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-yl-3-(trifluoromethyl)phenyl]-3-methylsulfonylurea |
| SMILES | COc1cc(-c2c(C)c(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C3CC3)n2)ccn1.COc1cc(-c2c(F)c(F)cc(C(C)C)c2NC(=O)NS(C)(=O)=O)ccn1.COc1cc(-c2c(NC(=O)NS(C)(=O)=O)c(C(C)C)cc(F)c2C(F)(F)F)ccn1.COc1cc(-c2c(NC(=O)NS(C)(=O)=O)c(C(C)C)cc(F)c2C2CC2)ccn1.COc1cc(-c2c(NC(=O)NS(C)(=O)=O)c(C(C)C)cc(F)c2OC(F)(F)F)ccn1 |
| InChI | InChI=1S/C23H26FN5O4S.C20H24FN3O4S.C18H19F4N3O5S.C18H19F4N3O4S.C17H19F2N3O4S/c1-13(2)17-12-18(24)14(3)21(15-7-9-25-19(11-15)33-4)22(17)26-23(30)28-34(31,32)20-8-10-29(27-20)16-5-6-16;1-11(2)14-10-15(21)17(12-5-6-12)18(13-7-8-22-16(9-13)28-3)19(14)23-20(25)24-29(4,26)27;1-9(2)11-8-12(19)16(30-18(20,21)22)14(10-5-6-23-13(7-10)29-3)15(11)24-17(26)25-31(4,27)28;1-9(2)11-8-12(19)15(18(20,21)22)14(10-5-6-23-13(7-10)29-3)16(11)24-17(26)25-30(4,27)28;1-9(2)11-8-12(18)15(19)14(10-5-6-20-13(7-10)26-3)16(11)21-17(23)22-27(4,24)25/h7-13,16H,5-6H2,1-4H3,(H2,26,28,30);7-12H,5-6H2,1-4H3,(H2,23,24,25);5-9H,1-4H3,(H2,24,25,26);5-9H,1-4H3,(H2,24,25,26);5-9H,1-4H3,(H2,21,22,23) |
| InChIKey | MMNQAYLMLCGPSJ-UHFFFAOYSA-N |
| XLogP | 19.71 |
| TPSA | 514.00 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2223.32 |
| LogP ≤ 5 | 19.71 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 28 |